ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H23IN4O3S2 — CID 3503666

About ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3503666) has the molecular formula C19H23IN4O3S2 and a molecular weight of 546.46 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3503666
• Molecular Formula: C19H23IN4O3S2
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.03
• IUPAC Name: ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCC(CC)C2
• InChI: InChI=1S/C19H23IN4O3S2/c1-4-10-6-7-11-13(8-10)29-17(14(11)18(26)27-5-2)23-19(28)22-16(25)15-12(20)9-21-24(15)3/h9-10H,4-8H2,1-3H3,(H2,22,23,25,28)
• InChIKey: PFWPUTMDCSMGLO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3503666) is ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PFWPUTMDCSMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN4O3S2/c1-4-10-6-7-11-13(8-10)29-17(14(11)18(26)27-5-2)23-19(28)22-16(25)15-12(20)9-21-24(15)3/h9-10H,4-8H2,1-3H3,(H2,22,23,25,28).

What are the key properties of ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 546.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3503666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).